2-(2-Methoxyphenoxy)ethylamine

Introduction

CAS No. :	1836-62-0	MDL No. :	MFCD00235185
Formula :	C9H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CKJRKLKVCHMWLV-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	1713005
Synonyms :		Chemical Name :	2-(2-Methoxyphenoxy)ethylamine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.94
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	6.68 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.3 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.328 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	2735
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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